4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 661163
• 分子式: C26H27FN4OS
• 平均质量: 462.5821832
• 单一同位素质量: 462.18896072
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2occc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C26H27FN4OS/c27-23-10-8-21(9-11-23)19-33-26-29-28-25(31(26)17-20-5-2-1-3-6-20)22-12-14-30(15-13-22)18-24-7-4-16-32-24/h1-11,16,22H,12-15,17-19H2
• InChIKey: XDYSMJJXEPYDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine
• 别名: 4-{4-benzyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6913548
• LogD (pH = 7.4): 4.4654956
• Log P: 5.312748
• 摩尔折射率: 133.0192 cm^3
• 极化性: 49.996914 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.67
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8